| Compound ID | VLA-UNK-3bd6fc51-1 |
| ΔG / kcal M-1 | −8.8 ± 0.3 |
| pIC50 | 6.4 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1161 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-3bd6fc51-1_2 |
|
0.4 ± 0.3 |
|
|
|
|||
| RUN1160 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-3bd6fc51-1_1 |
|
0.7 ± 0.2 |
|
|
|
|||
| RUN1159 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-3bd6fc51-1_1 |
|
0.9 ± 0.3 |
|
|
|
|||
| RUN1158 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-3bd6fc51-1_1 |
|
1.1 ± 0.3 |
|
|
|
|||
